CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110362_s0_p0 (11197)

Formula C₁₆H₁₇NO₂

MW 255.32

InChIKey RMBSJLJLHHNREK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 3

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.82

logP 3.2035

PSA 66.48

MR 75.1144

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -42.17635

PM7_Total_Energy_ev -2971.27554

PM7_Electronic_Energy_ev -21025.03017

PM7_Dipole_Debye 2.94426

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.672

PM7_LUMO_Energy_ev -0.127

PM7_COSMO_Area_square_ang 274.61

PM7_COSMO_Volue_cubic_ang 311.8

PM7_Electron_Affinity_ev 0.127

PM7_Ionization_Energy_ev 8.672

PM7_Energy_Gap_ev 8.545

PM7_Global_Hardness_ev 4.2725

PM7_Global_Softness_ev 0.23405500292568754

PM7_Chemical_Potential_ev -4.3995

PM7_Electronigativity_ev 4.3995

PM7_Back_Donation_Energy_ev -1.068125

PM7_Electrophilicity_ev 2.2651375365710944

OPENEYE_Name (1~{R},2~{R})-2-amino-1-phenyl-tetralin-6,7-diol

SMILES c1ccc(cc1)C2c3cc(c(cc3CCC2N)O)O

Canonical_SMILES N[C@@H]1CCc2c([C@H]1c1ccccc1)cc(c(c2)O)O

InChI 1/C16H17NO2/c17-13-7-6-11-8-14(18)15(19)9-12(11)16(13)10-4-2-1-3-5-10/h1-5,8-9,13,16,18-19H,6-7,17H2

InChI_3D 1S/C16H17NO2/c17-13-7-6-11-8-14(18)15(19)9-12(11)16(13)10-4-2-1-3-5-10/h1-5,8-9,13,16,18-19H,6-7,17H2/t13-,16-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,13,14,6,7,8,9,10,16,11,12,15,17,18,19/E:(2,3)(4,5)/rA:36cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7s9;s6;s7d11;s9;s13;s8s10;s14s15;s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;/rC:.1731,4.3838,0;1.1567,4.5641,0;-.1681,3.4438,0;1.8058,3.7965,0;.481,2.6762,0;.8679,-.4978,0;.8679,1.5135,0;1.4712,2.8487,0;1.7371,0,0;1.7358,1.0057,0;;0,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;4.0722,2.6523,0;-.8653,-.5012,0;-.8675,1.5032,0;-.1498,4.7656,0;1.3253,5.0348,0;-.6603,3.3558,0;2.2976,3.8867,0;.3104,2.2062,0;.8677,-.9978,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;2.922,1.8959,0;3.966,.9214,0;3.7508,3.0354,0;4.5646,2.7391,0;-.8646,-1.0012,0;-1.2998,1.2519,0;

Duplicates CHEMBL110362_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110362_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110362_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110362_s0_p0.sdf

Formula	C₁₆H₁₇NO₂
MW	255.32
InChIKey	RMBSJLJLHHNREK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	3
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.82
logP	3.2035
PSA	66.48
MR	75.1144
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-42.17635
PM7_Total_Energy_ev	-2971.27554
PM7_Electronic_Energy_ev	-21025.03017
PM7_Dipole_Debye	2.94426
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.672
PM7_LUMO_Energy_ev	-0.127
PM7_COSMO_Area_square_ang	274.61
PM7_COSMO_Volue_cubic_ang	311.8
PM7_Electron_Affinity_ev	0.127
PM7_Ionization_Energy_ev	8.672
PM7_Energy_Gap_ev	8.545
PM7_Global_Hardness_ev	4.2725
PM7_Global_Softness_ev	0.23405500292568754
PM7_Chemical_Potential_ev	-4.3995
PM7_Electronigativity_ev	4.3995
PM7_Back_Donation_Energy_ev	-1.068125
PM7_Electrophilicity_ev	2.2651375365710944
OPENEYE_Name	(1~{R},2~{R})-2-amino-1-phenyl-tetralin-6,7-diol
SMILES	c1ccc(cc1)C2c3cc(c(cc3CCC2N)O)O
Canonical_SMILES	N[C@@H]1CCc2c([C@H]1c1ccccc1)cc(c(c2)O)O
InChI	1/C16H17NO2/c17-13-7-6-11-8-14(18)15(19)9-12(11)16(13)10-4-2-1-3-5-10/h1-5,8-9,13,16,18-19H,6-7,17H2
InChI_3D	1S/C16H17NO2/c17-13-7-6-11-8-14(18)15(19)9-12(11)16(13)10-4-2-1-3-5-10/h1-5,8-9,13,16,18-19H,6-7,17H2/t13-,16-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,13,14,6,7,8,9,10,16,11,12,15,17,18,19/E:(2,3)(4,5)/rA:36cCCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;d7s9;s6;s7d11;s9;s13;s8s10;s14s15;s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s13;s13;s14;s14;s15;s16;s17;s17;s18;s19;/rC:.1731,4.3838,0;1.1567,4.5641,0;-.1681,3.4438,0;1.8058,3.7965,0;.481,2.6762,0;.8679,-.4978,0;.8679,1.5135,0;1.4712,2.8487,0;1.7371,0,0;1.7358,1.0057,0;;0,1.0057,0;2.6038,-.4989,0;3.4748,.0022,0;2.6012,1.5124,0;3.4735,1.0079,0;4.0722,2.6523,0;-.8653,-.5012,0;-.8675,1.5032,0;-.1498,4.7656,0;1.3253,5.0348,0;-.6603,3.3558,0;2.2976,3.8867,0;.3104,2.2062,0;.8677,-.9978,0;.8679,2.0135,0;2.925,-.8821,0;2.2825,-.882,0;3.9672,.0892,0;3.6455,-.4677,0;2.922,1.8959,0;3.966,.9214,0;3.7508,3.0354,0;4.5646,2.7391,0;-.8646,-1.0012,0;-1.2998,1.2519,0;
Duplicates	CHEMBL110362_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110362_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110362_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110362_s0_p0.sdf